1-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-N,N-dimethylpyrrolidin-3-amine

• ChemBase编号: 451574
• 分子式: C18H19ClN4OS
• 平均质量: 374.88766
• 单一同位素质量: 374.09680993
• SMILES: n12c(C(=O)N3CC(CC3)N(C)C)csc1nc(c2)c1cc(Cl)ccc1
• Canonical SMILES: CN(C1CCN(C1)C(=O)c1csc2n1cc(n2)c1cccc(c1)Cl)C
• InChI: InChI=1S/C18H19ClN4OS/c1-21(2)14-6-7-22(9-14)17(24)16-11-25-18-20-15(10-23(16)18)12-4-3-5-13(19)8-12/h3-5,8,10-11,14H,6-7,9H2,1-2H3
• InChIKey: GCHZDJYEJCBRNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.48255444
• LogD (pH = 7.4): 1.1893492
• Log P: 2.615211
• 摩尔折射率: 112.4164 cm^3
• 极化性: 39.478733 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.15
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 2